1-{3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 821282
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: N1(C(=O)CCn2c(=O)cccc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C14H20N2O4/c17-10-11-4-7-16(9-12(11)18)14(20)5-8-15-6-2-1-3-13(15)19/h1-3,6,11-12,17-18H,4-5,7-10H2/t11-,12-/m1/s1
• InChIKey: UIXFIIXIYRFESB-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.43495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6587431
• LogD (pH = 7.4): -1.658743
• Log P: -1.658743
• 摩尔折射率: 75.1466 cm^3
• 极化性: 28.291605 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.05
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4